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- PDB-7v0h: Crystal Structure of Putative glucose 1-dehydrogenase from Burkho... -

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Open data

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Basic information

Entry

Database: PDB / ID: 7v0h

Title

Crystal Structure of Putative glucose 1-dehydrogenase from Burkholderia cenocepacia in complex with NADP and a potential reaction product

Components

Putative glucose 1-dehydrogenase

Keywords

OXIDOREDUCTASE / SSGCID / glucose 1-dehydrogenase / Burkholderia cenocepacia / BCAL1425 / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

glucose 1-dehydrogenase [NAD(P)+] activity / glucose 1-dehydrogenase [NAD(P)+] / nucleotide binding / metal ion binding
Similarity search - Function

Biological species

Burkholderia cenocepacia J2315 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.55 Å

Authors

Seattle Structural Genomics Center for Infectious Disease / Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Funding support

United States, 1items

Citation

Journal: to be published
Title: Crystal Structure of Putative glucose 1-dehydrogenase from Burkholderia cenocepacia in complex with NADP and a potential reaction product
Authors: Abendroth, J. / DeBouwer, N.D. / Lorimer, D.D. / Horanyi, P.S. / Edwards, T.E.

History

Deposition	May 10, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 8, 2022	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	7v0h.cif.gz	935.5 KB	Display	PDBx/mmCIF format
PDB format	pdb7v0h.ent.gz	637.9 KB	Display	PDB format
PDBx/mmJSON format	7v0h.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7v0h_validation.pdf.gz	4.6 MB	Display	wwPDB validaton report
Full document	7v0h_full_validation.pdf.gz	4.6 MB	Display
Data in XML	7v0h_validation.xml.gz	93.7 KB	Display
Data in CIF	7v0h_validation.cif.gz	140.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/v0/7v0h ftp://data.pdbj.org/pub/pdb/validation_reports/v0/7v0h	HTTPS FTP

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Related structure data

Related structure data	4mowS S: Starting model for refinement
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#77 - May 2006 Glucose Oxidase similarity (4) #90 - Jun 2007 Fatty Acid Synthase similarity (3) #188 - Aug 2015 Tetrahydrobiopterin Biosynthesis similarity (2) #216 - Dec 2017 Biodegradable Plastic similarity (2)

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Assembly

Deposited unit

A: Putative glucose 1-dehydrogenase

B: Putative glucose 1-dehydrogenase

C: Putative glucose 1-dehydrogenase

D: Putative glucose 1-dehydrogenase

E: Putative glucose 1-dehydrogenase

F: Putative glucose 1-dehydrogenase

G: Putative glucose 1-dehydrogenase

H: Putative glucose 1-dehydrogenase

hetero molecules

217 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: Putative glucose 1-dehydrogenase

B: Putative glucose 1-dehydrogenase

C: Putative glucose 1-dehydrogenase

D: Putative glucose 1-dehydrogenase

hetero molecules

defined by author
Evidence: gel filtration
109 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

E: Putative glucose 1-dehydrogenase

F: Putative glucose 1-dehydrogenase

G: Putative glucose 1-dehydrogenase

H: Putative glucose 1-dehydrogenase

hetero molecules

defined by author
109 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	84.720, 116.660, 180.620
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁
Space group name Hall	P2ac2ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x,y+1/2,-z+1/2 #4: -x+1/2,-y,z+1/2

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Putative glucose 1-dehydrogenase Mass: 26130.496 Da / Num. of mol.: 8 / Fragment: BuceA.00010.a.B1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia cenocepacia J2315 (bacteria) Strain: ATCC BAA-245 / DSM 16553 / LMG 16656 / NCTC 13227 / J2315 / CF5610 Gene: BCAL1425 / Plasmid: BuceA.00010.f.B1 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: B4E6Z1, glucose 1-dehydrogenase [NAD(P)+]

#1: Protein

Putative glucose 1-dehydrogenase

Mass: 26130.496 Da / Num. of mol.: 8 / Fragment: BuceA.00010.a.B1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Burkholderia cenocepacia J2315 (bacteria)
Strain: ATCC BAA-245 / DSM 16553 / LMG 16656 / NCTC 13227 / J2315 / CF5610
Gene: BCAL1425 / Plasmid: BuceA.00010.f.B1 / Production host:

Escherichia coli BL21(DE3) (bacteria)
References: UniProt: B4E6Z1, glucose 1-dehydrogenase [NAD(P)+]

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Non-polymers , 6 types, 2237 molecules

#2: Chemical	ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#5: Chemical	ChemComp-OUO / (2R)-2-(hydroxymethyl)pentanedioic acid Mass: 162.141 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₁₀O₅ / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Na
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2201 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experimental details

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.14 Å³/Da / Density % sol: 42.6 %
Crystal grow	Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: RigakuReagents MCSG1 screen, condition C7: 200mM CaCl2, 100mM TrisBase/HCl pH 8.5, 25% (w/V) PEG 4000: BuceA.00010.f.B1.PW37227 at 19.9mg/ml + 4mM NADP: tray: 274300 C7: cryo: 15% EG + NADP: puck: PWJ4-6.

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97872 Å

Detector

Type: RAYONIX MX-300 / Detector: CCD / Date: Sep 29, 2016 / Details: Beryllium Lenses

Radiation

Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 1.55→50 Å / Num. obs: 257945 / % possible obs: 99.7 % / Redundancy: 6.202 % / B_iso Wilson estimate: 17.727 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.091 / R_rim(I) all: 0.099 / Χ²: 0.931 / Net I/σ(I): 13.54

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
1.55-1.59	5.979	0.46	3.53	18902	0.885	0.505	99.9
1.59-1.63	6.181	0.391	4.26	18496	0.925	0.428	99.8
1.63-1.68	6.192	0.348	4.8	17941	0.938	0.381	99.9
1.68-1.73	6.206	0.303	5.54	17455	0.952	0.331	99.7
1.73-1.79	6.207	0.255	6.55	16909	0.963	0.28	99.7
1.79-1.85	6.208	0.204	8.15	16358	0.976	0.223	99.7
1.85-1.92	6.224	0.172	9.54	15833	0.983	0.188	99.6
1.92-2	6.227	0.147	11.18	15160	0.987	0.161	99.7
2-2.09	6.239	0.124	13.04	14635	0.991	0.136	99.8
2.09-2.19	6.248	0.104	15.24	13992	0.992	0.113	99.7
2.19-2.31	6.257	0.091	17.04	13302	0.994	0.1	99.8
2.31-2.45	6.256	0.081	18.82	12649	0.996	0.089	99.9
2.45-2.62	6.254	0.076	20.09	11909	0.996	0.083	100
2.62-2.83	6.259	0.068	21.88	11115	0.997	0.075	100
2.83-3.1	6.256	0.058	24.81	10211	0.997	0.064	99.8
3.1-3.47	6.255	0.051	27.78	9296	0.998	0.056	99.8
3.47-4	6.228	0.046	31.01	8241	0.998	0.05	99.6
4-4.9	6.211	0.041	32.96	6972	0.998	0.045	99.4
4.9-6.93	6.156	0.043	29.47	5463	0.998	0.047	98.9
6.93-50	5.798	0.037	29.46	3106	0.999	0.041	97.3

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Processing

Software

Name	Version	Classification
XDS		data reduction
XSCALE		data scaling
PHENIX	1.20.1	refinement
PDB_EXTRACT	3.27	data extraction
MoRDa		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: apo structure 4mow, as per MoRDa

4mow

Resolution: 1.55→49.08 Å / SU ML: 0.1288 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 15.0191
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1591	2057	0.8 %	0
R_work	0.1387	255637	-	-
obs	0.1388	257694	99.7 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 13.04 Å²

Refinement step

Cycle: LAST / Resolution: 1.55→49.08 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14042	0	522	2201	16765

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0091	15403
X-RAY DIFFRACTION	f_angle_d	1.0206	21165
X-RAY DIFFRACTION	f_chiral_restr	0.0667	2579
X-RAY DIFFRACTION	f_plane_restr	0.0092	2901
X-RAY DIFFRACTION	f_dihedral_angle_d	12.5643	5754

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.55-1.59	0.247	125	0.1926	16909	X-RAY DIFFRACTION	99.86
1.59-1.63	0.1803	144	0.1673	16916	X-RAY DIFFRACTION	99.8
1.63-1.67	0.1838	146	0.1547	16898	X-RAY DIFFRACTION	99.82
1.67-1.72	0.1825	129	0.1506	16930	X-RAY DIFFRACTION	99.74
1.72-1.77	0.1737	133	0.1488	16912	X-RAY DIFFRACTION	99.67
1.77-1.84	0.1826	134	0.1441	16942	X-RAY DIFFRACTION	99.68
1.84-1.91	0.1547	140	0.1342	16936	X-RAY DIFFRACTION	99.66
1.91-2	0.1559	159	0.1296	16939	X-RAY DIFFRACTION	99.7
2-2.1	0.1467	128	0.1279	17022	X-RAY DIFFRACTION	99.8
2.1-2.24	0.1501	147	0.1256	17026	X-RAY DIFFRACTION	99.74
2.24-2.41	0.1607	145	0.1286	17034	X-RAY DIFFRACTION	99.83
2.41-2.65	0.1463	137	0.1374	17139	X-RAY DIFFRACTION	99.97
2.65-3.03	0.151	126	0.1353	17197	X-RAY DIFFRACTION	99.91
3.03-3.82	0.1456	133	0.128	17287	X-RAY DIFFRACTION	99.78
3.82-49.08	0.1539	131	0.1449	17550	X-RAY DIFFRACTION	98.53

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	2.01938184434	-0.486209409812	-0.355972160065	2.02971651997	0.661946581354	2.56391606699	0.0545125106404	-0.0623817494981	0.201505585494	0.00222945082943	0.0223225007655	0.151308839501	-0.0731306617749	-0.222755353555	-0.0575370221255	0.0683537653307	0.0032185709448	0.0121357878502	0.0567848137225	0.0251062676916	0.12033014354	30.525	41.217	15.904
2	6.38592259224	-3.91107420076	-3.25960342378	4.62315888174	2.12046023825	3.92948866011	0.0949735901266	0.408164647239	0.0808705242422	-0.217255824715	-0.161664729746	0.117426645114	-0.0856111186041	-0.261143744702	0.0429584436205	0.0943633021259	-0.00755764914708	-0.00594127485526	0.051919695667	0.0220450021857	0.0898618784347	29.645	38.557	9.814
3	1.67310421078	-0.157668190151	-0.544179986887	1.39924877166	-0.278799588535	1.64848363617	0.123137388482	0.269150916675	0.353531427583	-0.238324262075	-0.0309108177068	0.00261892262777	-0.171056880129	-0.0350323110161	-0.0400549793365	0.142482326812	0.00433665450804	0.0206941675517	0.0732378246511	0.0442755929527	0.15362016588	36.958	45.85	8.249
4	2.45357282885	-1.14734438036	1.33764691171	3.1420281985	-1.32771309652	2.84669213153	-0.00124589847727	0.0868053742384	0.456992675267	-0.0447954275622	-0.0388559260968	-0.100827258858	-0.216818742241	-0.0646641165869	0.0641236140301	0.100340391474	-0.0044815462217	0.0260401292377	0.0513745540622	0.0123192906467	0.122495086215	39.856	45.114	14.47
5	7.00867389378	-2.55297751054	0.588690146101	1.0201929041	-0.161750565542	0.0634563479996	0.0346050532137	-0.0915979496037	0.424552212044	0.109015915277	-0.0202349152371	-0.132638749618	-0.073928223147	-0.00344897485505	-0.005072234405	0.125961225203	-0.0258429251348	0.0140544602171	0.078527222582	-0.00153762082931	0.155965066993	41.182	47.674	21.884
6	0.851608770954	-0.585453129622	-0.191871182175	1.34144871184	0.300913772547	0.440233920843	-0.0011363265711	-0.00837676749901	0.082154260459	0.0192717157409	0.00204994249316	-0.0984354206035	-0.0149619917235	0.0454322377118	-0.0157845088708	0.0767685132222	-0.0125117026193	0.00675225520922	0.0536824510964	0.0156831397729	0.0877281090954	46.35	31.028	18.426
7	1.6811280208	-1.2403635339	-0.332424188239	2.59274285247	0.81185896883	0.803260571449	0.0116076485336	0.00486857371301	-0.0790975417606	0.0405999555367	-0.0697396020932	0.161817398044	0.0551778256949	-0.0503870226941	0.0675470119721	0.0561201384496	-0.00744293066058	0.00609521244979	0.0464517103969	0.0103068748681	0.0511228988547	36.968	25.317	18.356
8	0.632547093504	0.0576506332847	-0.141728699052	0.444720841094	-0.0419881923924	0.735025748058	0.0188934506956	-0.0106084323705	0.0506118927212	-0.0269947956741	-0.00204703639542	-0.04132468498	-0.0161760500171	0.00991963507893	-0.022942985851	0.0530579591025	-0.00487740082218	0.00882032296858	0.0311251398581	0.00287815917726	0.0552164841205	37.447	27.387	19.778
9	1.08167208165	0.270989367041	-0.219201214245	1.0077304335	0.129272534692	1.54628019733	0.00100039364412	0.0772723112342	-0.0733294132772	-0.0882751111051	0.0415889757553	-0.0946080779161	0.0477222424961	0.0215824468537	-0.0334993216247	0.0592282683415	0.00226553961032	0.00375611259617	0.0451532024523	0.000310911675509	0.076204366724	30.692	23.606	10.032
10	1.77168138222	-0.400535345513	-0.69824190359	2.46133984684	0.701974314319	2.56482356418	0.0104490584297	-0.0673881047303	-0.177179695478	0.0708488671761	-0.0400758795835	-0.0774086179061	0.22557070886	-0.0366857707171	0.0275755151162	0.0634208070079	-0.00786758416346	-0.0186440758128	0.0681761667852	0.0245105858382	0.0994202024763	57.924	-0.024	32.528
11	1.05941883134	-0.0684518632557	-0.1520814451	1.96886019126	0.83768208321	1.60445342104	0.109492044996	-0.201452516008	-0.0851683562232	0.195989335171	-0.106821872667	-0.320693191854	0.104093920745	0.106210819297	0.0159989622725	0.0866545206934	-0.0141448493713	-0.0408346797218	0.113573342709	0.0443441687765	0.131607096365	66.039	4.561	36.872
12	2.41475875931	-0.647803646658	0.307776366434	4.16275447257	-1.86604366832	2.46620807193	0.108998955904	-0.06748733387	-0.0133425486193	-0.0556944884074	-0.181971504091	-0.425475451858	0.182124985567	0.130262632903	0.124229818867	0.0815097964891	-0.0114999998312	-0.0280537434012	0.0754973508344	0.0157328534018	0.102651677304	66.234	7.448	30.777
13	2.51796834142	-2.4867994758	-0.0286608864082	2.85309302852	-0.185016309096	0.471321738846	0.123820918014	-0.00093193966594	-0.0017354969668	-0.0842510887496	-0.177722058605	-0.679642240182	-0.00786635982366	0.132895985103	0.0781404140003	0.0877119289088	-0.00284423410709	0.00876691351382	0.121947621309	0.0334831854361	0.15790101784	69.073	8.016	23.347
14	0.878678832097	-0.78802787069	-0.32528871523	1.4720680285	0.434416032203	0.55347304665	0.0406844454198	-0.0155222075813	0.0697874177033	-0.032370323768	-0.0510206013319	-0.108347719298	-0.0558049814569	0.0454255719752	-0.0145583949354	0.0538975503234	-0.0155307669569	-0.00577173535979	0.0615585543651	0.012235225371	0.0802322351515	54.966	19.218	27.159
15	0.469089979447	-0.0237814887301	0.0422595212366	0.421597354581	-0.0242028211366	0.546575052111	0.00900820972236	-0.00191492762976	-0.00091936051	0.00532067176283	-0.0059335066387	-0.039993174534	0.0299964047591	0.0217210836194	-0.00223954808712	0.0597053184874	-0.00482845930744	0.00294418909091	0.051878451109	0.00579418243804	0.0677974048512	48.234	11.385	26.153
16	4.24988850125	5.59061787818	0.953519745058	7.36346588126	1.34383994613	1.99592073726	0.287518279002	-0.592476624659	0.349031436952	0.236228758154	-0.358238532596	0.094294256433	-0.157952374233	-0.171018311522	0.0580057433469	0.15033692339	0.0162601467838	-0.00655614497491	0.161821494008	-0.0359554474999	0.158699094927	40.633	17.765	45.41
17	1.3225538507	-0.38916299746	-0.543758674822	0.901067791643	0.769033314574	2.68229940753	-0.0188139965038	-0.0607434582749	-0.045808068797	0.0335760314424	-0.000905459262227	0.007009984044	0.106147536864	0.0468547459512	0.0270022135861	0.0488197641329	-0.024694318491	-0.00290445051803	0.0390947073091	0.014919418579	0.0621966483066	43.952	2.125	31.318
18	1.54720842046	-0.42955234808	0.569427023289	2.4929777113	-0.331805418389	4.5891912001	0.00942272171531	0.0173893656715	0.172545151492	-0.0587018724809	0.0237652000041	-0.0006069385184	-0.253214837146	-0.0452948644629	-0.0455442432366	0.0333155207673	0.00956935702936	-0.00398586556649	0.0607597405126	0.00480026383595	0.0827143984078	7.364	25.339	15.945
19	1.51862341033	-0.714519692091	-0.582585939978	0.983289765535	0.447448035051	1.37761819974	0.0664471457723	0.0663640193107	0.0216538068864	0.00446625918842	-0.000153721615182	0.19082863133	-0.117018826864	-0.17542866079	-0.0735016446696	0.0683305220596	0.0124495150176	-0.0176348569068	0.103656459572	0.00637884628196	0.0853667340755	-1.518	20.703	17.923
20	0.0556533584065	-0.484102653367	0.417265437653	7.47073433219	-5.39832934294	4.03679459629	-0.00558470346501	0.0031681612228	-0.039898334543	-0.37031819838	0.135084392198	0.389271637477	0.197847874155	-0.201833520778	-0.163207618245	0.102150299945	-0.00783871949559	-0.0274359841083	0.13599013372	-0.00776430305635	0.135694759006	-0.711	12.741	8.946
21	0.527432956172	-0.700493506373	0.852218349523	1.8708157762	-2.40611813658	3.8206767295	0.00649361297059	-0.0438121078502	-0.018286232147	0.0406560867645	0.0160469584053	0.053723636591	-0.0299710314018	-0.0175432168902	-0.024298480872	0.0526971882482	-0.0127036194317	-0.00306079469243	0.0720182907471	0.00059712530096	0.0604613562132	11.044	9.678	24.549
22	0.831767667287	-0.335032243608	0.576582177234	1.66417134445	-1.84245066781	4.4943695469	0.046109393344	-0.0199029047783	-0.044704074821	-0.105007850921	0.00462448951111	0.116362106707	0.231436697194	-0.144026335936	-0.0950922659835	0.0497030549136	-0.00943981503958	-0.0110468448659	0.0539790501723	-0.00608683280391	0.0702424358563	9.302	4.226	19.014
23	0.573673461734	0.0472224660301	0.00308063363118	0.531815132896	-0.00473058618363	1.3100087093	0.020025274246	-0.0314774883914	0.0223298591474	-0.0148035118431	0.00452425576293	0.0185691416373	-0.0339641112321	-0.0377205633707	-0.026889185928	0.0501071554105	-0.00366147452388	-0.0047180885866	0.0471056888094	0.000809084456439	0.0480839611252	17.559	13.347	19.846
24	3.68824350871	0.757355421579	1.26011795016	0.772542577502	0.792366400017	0.904056546638	-0.00523966260872	-0.398950531773	-0.160127912053	0.390294488392	-0.391481358812	-0.348796900577	-0.471226535213	0.26027386387	0.267701481672	0.234694496302	-0.0931147169961	-0.081390549459	0.314659386257	0.114042791366	0.204004289727	16.841	17.62	40.954
25	2.15601737397	0.662942249737	1.19478145074	1.07895250397	0.556775941149	5.62321181029	0.0834517017663	-0.171746795278	0.0549314745984	0.0775882903743	-0.0255757014243	0.0455081737735	-0.1447429725	-0.12006480561	-0.0444234233039	0.0697160871198	-0.000261838016907	0.00517052212559	0.0357105279782	0.00118991777248	0.067588429722	17.317	26.611	25.796
26	1.49913593457	0.245247968252	-0.740676838786	1.01249957375	1.36024417819	2.71346916849	0.00713931738554	0.0571137474683	0.0322833567907	-0.028658501047	-0.00443868192975	-0.015330304029	-0.0219938315977	0.0508438142935	0.00394051614554	0.053085643974	-0.00695642434327	0.00528594833155	0.0327339924909	0.00795334791917	0.0714499709029	24.017	22.161	16.172
27	2.86475461306	-0.826603367215	0.725398317443	1.75156486076	-1.08606020559	4.85147708294	0.0221021746849	-0.0411039976694	-0.0472104208012	0.00947187492512	0.01558807646	-0.154897217331	0.0764358066974	0.191608472399	-0.0393822767062	0.0824819785337	-0.0105474337313	-0.0112996127519	0.0212603961926	0.00944199427265	0.0831845619784	36.495	-16.328	29.067
28	2.56313234312	-1.19816590576	-0.353866465711	1.96074985071	0.480022871514	0.55352618908	0.0266272697436	-0.0251302434359	-0.28759388599	-0.0101196121487	0.0205335483498	0.0414183949411	0.166409629608	0.0310111291785	-0.0548813954431	0.117844620512	-0.0108528166675	-0.0206847504775	0.0573610803336	0.0244840109041	0.0992548075227	29.435	-23.05	27.182
29	0.996186861557	-0.104991997203	0.645761622062	0.887570583275	-0.647093661914	1.28453194195	0.0671523467581	-0.0904114303824	-0.0917916955962	-0.0370222935669	-0.0361529156692	0.0193309575243	0.166066941604	-0.0493000746534	-0.0435301719577	0.0850305379781	-0.0115508362417	-0.000231464455605	0.0487535602684	-0.00587074805133	0.0593526326106	22.729	-11.874	26.075
30	0.850155520478	-0.545724540638	0.836993418809	1.37279205508	-1.43429528701	4.03359550391	0.0350475509401	-0.0744298582765	-0.0615008504387	-0.0146979517075	0.0381938089616	0.0909348157532	-0.00527783209557	-0.165203974451	-0.092129087936	0.0590044246229	-0.0215510119235	-0.000192205880662	0.0607313631666	-0.00378644715517	0.0775575596188	17.354	-7.242	25.693
31	0.562310086538	-0.00256354139453	-0.0116308099967	0.441064714257	-0.102579594147	0.849924999365	0.0221550637473	-0.0288762645711	-0.0162635583405	-0.0395501052233	0.000334333792166	0.002954436975	0.06773312122	0.0145614172405	-0.0192821442455	0.0564195220421	-0.00874842941138	-0.00203481721365	0.041902046642	0.00473906657798	0.041064301094	28.907	-2.305	25.428
32	0.679582798691	0.04199112249	0.946062565522	0.465175168418	-0.186336277291	4.2196620427	0.0335300284848	0.0590308354194	-0.0257963465303	-0.0958768774399	0.0126212570818	0.0268702348402	0.106331779195	-0.0219448306029	-0.0487115566681	0.0821358443626	0.00676580472577	4.45108157302E-5	0.0595828177119	0.000368735989889	0.0665235123294	38.024	-5.727	13.269
33	0.802240855267	0.216964860359	-0.905414685659	0.721592096353	0.419308152212	3.07741072795	0.0300696245687	-0.0543538252022	0.0235528202099	0.0463039891973	-0.0360175268768	-0.0624037610316	-0.00719390858437	0.137659067008	0.0189600274727	0.0463245825604	-0.00840380442106	-0.00235845140912	0.0516589021264	-0.00390849398663	0.0721489229458	39.285	0.56	29.081
34	0.755616341031	0.184018483923	0.00792181489994	1.42344321132	-0.120157762479	1.13999541941	-0.0368917262363	-0.124968931246	0.175242187821	0.100096570344	0.0376692228201	-0.12355480333	-0.090752682298	0.114093562019	-0.00845737681487	0.0916367722948	-0.0159038664743	-0.00277327905522	0.0836215816339	-0.0432460935211	0.119689805388	11.204	42.93	79.955
35	3.27035804834	1.23435126111	1.67337299015	2.481574039	0.903429818656	2.12596787345	-0.0353823497065	-0.00648610432116	0.402925074027	0.0467308548988	0.0445550044967	0.0878654180106	-0.164775164718	0.14309382527	0.0541127258393	0.0924641313409	-0.0106900676136	0.0173140740646	0.0660295367337	-0.0364164069615	0.111617186926	4.702	45.713	76.119
36	6.68229551055	4.05677933496	0.913377950587	3.38608271074	0.473334795604	0.232686901768	0.0258365128826	0.024062782962	0.625657751564	-0.115857404268	0.0625070692649	0.0602656526813	-0.0100174431863	0.0507611726518	-0.0745186450214	0.11668804852	-0.00891549308841	0.0239533326139	0.0838929600044	-0.0201092393004	0.181221024556	3.523	48.372	68.824
37	1.26123609307	0.824635001122	-0.388821392138	1.54267311447	-0.366462812796	0.604345830332	-0.0307718396237	-0.0287176895013	0.108763294914	-0.0373883666503	0.0257078332399	0.102234343971	-0.015990786841	-0.0423454081232	-0.0211969187266	0.0766715890213	0.00984197210424	0.00140428236856	0.0562300243234	-0.0162849524981	0.0915348733863	-2.926	31.614	72.21
38	0.626020662833	-0.032379264766	-0.113649229492	0.459977633686	0.0262408641213	0.566713925774	0.00970464206442	-0.0138689201959	0.0675490374018	0.0193063028718	0.0107609748596	0.0228486888518	-0.0230640275613	0.014401591464	-0.0180881902363	0.0552711190747	0.000121087096393	0.00104831791295	0.0385300546936	-0.00779640877313	0.0589457484888	6.661	27.406	70.924
39	2.93575062006	-2.11771981095	0.759379529224	1.52108311176	-0.545761855348	0.199872924957	-0.14473182339	-0.372236395837	-0.648933588818	0.227563793117	0.000185814718713	0.414556150412	0.138835404835	0.000108867795725	0.116471093899	0.196782064263	0.00481876058541	0.0911876480561	0.162695860646	0.0655730715027	0.299289165692	2.162	18.737	90.92
40	0.903048826734	-0.93141667793	-0.23503669117	2.01693960587	-0.63443649875	2.08998702637	-0.000670375857925	-0.137291310357	-0.00456362626	0.202361301629	0.0373801455003	0.138402516789	-0.0648664698023	0.0500557875966	-0.0543021463437	0.0747846833926	-0.0063520192263	-0.00496029279657	0.0771829646026	-0.0263842456264	0.0756884606075	14.893	25.676	83.222
41	0.722746942813	-0.600378525411	-0.250797298619	0.760036169488	-0.45253558768	2.33996122524	0.0458258639628	0.0240632044245	0.0380603099995	-0.0255934467455	-0.0293725531943	-0.039724607057	-0.0443031714514	0.0703361622001	-0.0296464975981	0.063429677551	0.000565866874086	-0.0039570212457	0.0752783377066	-0.0155759141466	0.0683094608074	17.74	24.97	70.263
42	1.34855323553	0.419834329503	-0.209169987059	0.903885275018	0.0308521274795	1.67052290716	-0.00154145868423	0.0635573150587	-0.119214376235	-0.0807810253589	-0.0282890635243	0.164723360461	0.120220857253	-0.0907420832581	0.0234538461469	0.0714575818171	-0.0178316414159	-0.0271406858481	0.0613765901881	-0.00864919001865	0.1125298754	-19.035	4.276	55.804
43	2.7933943969	2.12648518131	1.37472600003	4.52508921415	1.51975303765	2.76807470843	-0.0564938648149	-0.073313034722	0.0935614104265	-0.0665694600904	0.0175599484926	0.5086085738	0.129792344426	-0.146808804266	0.062326213182	0.054008773654	-0.00568939764177	-0.00455493365859	0.0983866273802	0.0208582138127	0.105826344182	-23.374	9.688	59.529
44	0.957313375073	2.22778393675	0.0742612589788	8.79321165046	1.18920360623	0.288878919233	0.0273546985603	-0.200023557627	0.0601692288512	0.0830927294578	-0.0704588325689	0.592383888854	0.0256941505929	-0.18194473912	0.0466539761848	0.0707175176374	0.00687120444955	0.00350853720495	0.135496049162	0.0128285522776	0.182226303421	-26.074	10.203	66.834
45	1.36877477435	0.959582976773	-0.216237796797	1.45074025177	-0.356883548489	0.612017745235	-0.0152133523387	0.00675751288882	0.0340024193616	-0.0446079881198	0.00962800001179	0.0993987325997	-0.0170886416338	-0.0324893112755	0.0054446309451	0.0458079953807	0.00745435425326	0.00044931411036	0.0371679122067	-0.00870537426669	0.0612678708992	-8.787	19.824	59.634
46	1.22550814588	0.5498902698	-0.509474540439	1.5629780827	-0.262183073131	0.861465440116	0.0149209759743	-0.0416504257231	0.0288936385661	0.0219617280466	-0.011281109479	0.0852586630904	-0.0267660323452	-0.0275081760828	-0.010481916518	0.0391416824814	0.0014075375492	-0.0174126388488	0.0450569492643	-0.00609401670534	0.0410471777448	-9.416	17.629	65.132
47	0.436958699588	0.837386305667	-0.73555465227	3.60763380235	-3.36424182278	4.00095590836	0.0401587469116	-0.0262091403736	0.0245547635716	0.0925511036933	0.0353341779089	0.143657346954	-0.0513198655931	-0.0264122140057	-0.082658776206	0.0437031008625	0.0071822720993	0.00311965895992	0.0406902993144	-0.00932378048074	0.0667971911707	-5.193	14.279	70.82
48	1.85116497886	0.0921293210331	-0.45588330942	0.875091274626	-0.124229760209	1.3674125187	-0.000182207368331	0.100814230079	0.0661613280046	-0.0543397843581	-0.0681078137708	0.0488502102525	-0.0564358223531	0.220099745805	0.0533252757866	0.0562010408702	-0.00497432167442	-0.00790166342185	0.00754398094177	-0.0196100446405	0.0571758995216	-6.353	10.694	57.042
49	6.2854991684	-4.122651804	1.51045759832	3.60707550037	-1.13761492957	1.5489887493	0.238730571783	0.332673206338	0.386113831668	-0.137763359441	-0.203778049938	-0.0240105387713	-0.170781023897	0.206183612135	-0.0249198777115	0.154680982964	-0.029240580785	0.0165358195544	0.14055325978	0.0483415040255	0.158573958618	3.144	18.771	45.118
50	3.08935928975	1.21046114089	-1.76448244508	1.45294215652	-1.43996273497	3.12808565332	0.0318264289006	0.117265403401	0.057273329794	-0.122364956519	0.0553734445065	0.105118894748	0.0613204248897	0.02138167801	-0.0912700636276	0.0746287922975	0.0107034759153	-0.0140851155854	0.0487772264166	-0.0137468385939	0.0650270057748	-2.535	3.881	52.83
51	1.17638862057	-0.120962063332	-0.99089207296	0.32084858994	-0.670371862507	3.20658279839	-0.03655821779	-0.0413716406236	-0.0521607337824	-0.00360859930816	0.010493636944	0.00841611733342	0.0821484878997	-0.00492039238268	0.0217953475388	0.0768983660009	0.0117663731773	-0.00450153759898	0.0507244070262	-0.00671561188914	0.0621923551553	0.067	2.38	65.05
52	1.79203722233	0.403307356046	-0.0328439928534	2.42441792136	1.21081794188	2.06046573846	0.0203212414456	-0.11542888767	0.386644415893	0.165364820218	-0.137681849051	0.0578866345437	-0.406704623442	-0.0933654700458	0.0865794786642	0.186838425517	0.00676638035754	-0.0360007028988	0.105270794083	-0.0251898687571	0.146073596476	36.656	27.904	80.992
53	1.29876354554	0.63107578672	-0.0166734645375	1.27758887537	0.175710519281	1.14467623076	0.0177261344251	0.0432694752894	0.0578691265204	-0.00111556206105	0.0263426950203	-0.137419890539	-0.0887432784909	0.182889875846	-0.0525605121139	0.0630839472793	-0.0190045170194	-0.00727196790412	0.109294344991	-0.0070767789625	0.0674122210104	42.733	21.312	72.295
54	0.19596336377	1.19663391542	0.686070271546	8.55132563734	4.62823599132	2.52891652899	0.025810948938	-0.0654832788815	-0.0662267016865	0.343261136472	0.169672872931	-0.435600072775	0.188694255153	0.239822222331	-0.220392720929	0.0870442766925	0.0120660268682	-0.0304920317041	0.161298609502	-0.0154589395563	0.12007520731	43.809	11.457	81.528
55	0.442208508325	0.497025040693	0.704887541183	0.97928441107	1.15277426393	2.59956402788	0.0168543890977	0.045954145045	-0.0268851380817	0.0245789198021	0.0206447513031	-0.0674254887477	0.0991381114566	0.0667120179735	-0.0670721781759	0.045488985906	0.00979474137987	-0.00297275526209	0.081077269911	-0.0102489402572	0.0666967638667	32.658	5.85	68.748
56	0.567562937676	-0.0124056637015	-0.038907631985	0.571685521554	-0.0951093827737	1.0283363331	0.010627913087	0.0242369665537	0.0318620243667	0.0148230033503	0.00764352475157	-0.0005274191536	-0.0169773101101	0.0881215304872	-0.0196255598786	0.0490780748261	0.00120248405385	-0.00364335835875	0.0592364765905	-0.00501915301566	0.0535187360743	25.53	13.074	70.51
57	2.00020577122	-0.707119931443	1.02235021734	0.610739816358	-0.886188346726	1.30952663279	-0.111567917617	0.222905876822	-0.0532739714939	-0.313794308242	-0.293239507194	0.341898241003	-0.545191386172	-0.174838480307	0.149076975454	0.283382316568	0.102148317944	-0.113233472091	0.350920605424	-0.165567890543	0.243164689435	25.969	17.513	49.376
58	1.25567311474	0.0810009324079	-0.697539096783	0.962704576544	-0.816474928026	4.07205244836	0.0278336484227	-0.0082791312374	0.0308557247499	0.0091605703214	-0.0235753170991	0.0121427347355	-0.135248844405	0.0493109021215	-0.0077296512502	0.051718859622	0.0110453735481	-0.00386151975931	0.034011328831	-0.0174915037869	0.0667159402835	23.017	24.163	69.518
59	0.761027143437	0.219778727902	0.296447682569	0.768401571433	0.291025386684	0.576042647398	0.0295963986734	0.0539585998083	-0.0944053931827	0.00797472429724	0.00282811376852	0.0063099438273	0.10167390814	0.00444720036746	-0.0358476511815	0.0829981448772	0.0113662663249	-0.00518057205341	0.0624134706755	-0.00355469824482	0.064557596209	13.225	-16.476	63.149
60	2.15261032526	0.924065443527	2.58325287852	1.26213099462	1.71989866358	6.53928505677	0.0293505599977	0.0555997186925	-0.0477180442247	0.0473766669088	0.0928461371326	-0.090537677218	0.0852357976135	0.24756047688	-0.147496310953	0.0571710408772	0.0225367772392	0.00721521150521	0.0516046048552	-0.00365119694797	0.0820129383241	25.053	-7.571	64.689
61	0.548821282727	-0.11042832893	-0.0881909337827	0.495611805181	-0.0530422577373	1.37071655229	0.00562269900141	0.0240049724984	-0.0156438350951	0.00949736639449	0.0118908034219	-0.0011073386011	0.0526693819911	-0.00610996742376	-0.01897442873	0.0485473004649	0.00379772723316	0.000613112498401	0.0423597942067	-0.00840785315046	0.0423989287388	13.522	-2.126	64.873
62	0.751035992921	-0.0278976917994	1.03749346082	0.55469713362	0.147831066982	4.47953196646	0.0493709746618	-0.0833742797844	-0.0330245137483	0.114054830995	0.0387459567551	-0.0199719336777	0.0719710409099	0.0233293970884	-0.0875807561342	0.0733192077409	-0.00130762666057	-6.93298399123E-5	0.0555849176368	-0.000651482434443	0.0691554741332	4.282	-5.023	76.996
63	0.922860673656	-0.351207883991	-1.20896397712	1.15018112098	-0.207010754507	2.68800978283	0.0151528835685	0.0306936284665	0.0173227704787	-0.0953434418195	-0.0272134250599	0.0674390644437	-0.0397142804725	-0.066711163451	0.0136529860532	0.0496533715193	0.00699724581043	-0.00268290878815	0.0583800343751	0.00754895782994	0.0692751076901	3.295	1.286	61.065

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID 2:16 )	A	2 - 16
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 17:29 )	A	17 - 29
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 30:53 )	A	30 - 53
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 54:67 )	A	54 - 67
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 68:82 )	A	68 - 82
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 83:129 )	A	83 - 129
7	X-RAY DIFFRACTION	7	( CHAIN A AND RESID 130:151 )	A	130 - 151
8	X-RAY DIFFRACTION	8	( CHAIN A AND RESID 152:194 )	A	152 - 194
9	X-RAY DIFFRACTION	9	( CHAIN A AND RESID 195:248 )	A	195 - 248
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID 2:29 )	B	2 - 29
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 30:53 )	B	30 - 53
12	X-RAY DIFFRACTION	12	( CHAIN B AND RESID 54:67 )	B	54 - 67
13	X-RAY DIFFRACTION	13	( CHAIN B AND RESID 68:82 )	B	68 - 82
14	X-RAY DIFFRACTION	14	( CHAIN B AND RESID 83:129 )	B	83 - 129
15	X-RAY DIFFRACTION	15	( CHAIN B AND RESID 130:194 )	B	130 - 194
16	X-RAY DIFFRACTION	16	( CHAIN B AND RESID 195:209 )	B	195 - 209
17	X-RAY DIFFRACTION	17	( CHAIN B AND RESID 210:248 )	B	210 - 248
18	X-RAY DIFFRACTION	18	( CHAIN C AND RESID 2:29 )	C	2 - 29
19	X-RAY DIFFRACTION	19	( CHAIN C AND RESID 30:67 )	C	30 - 67
20	X-RAY DIFFRACTION	20	( CHAIN C AND RESID 68:82 )	C	68 - 82
21	X-RAY DIFFRACTION	21	( CHAIN C AND RESID 83:104 )	C	83 - 104
22	X-RAY DIFFRACTION	22	( CHAIN C AND RESID 105:129 )	C	105 - 129
23	X-RAY DIFFRACTION	23	( CHAIN C AND RESID 130:194 )	C	130 - 194
24	X-RAY DIFFRACTION	24	( CHAIN C AND RESID 195:209 )	C	195 - 209
25	X-RAY DIFFRACTION	25	( CHAIN C AND RESID 210:229 )	C	210 - 229
26	X-RAY DIFFRACTION	26	( CHAIN C AND RESID 230:248 )	C	230 - 248
27	X-RAY DIFFRACTION	27	( CHAIN D AND RESID 2:29 )	D	2 - 29
28	X-RAY DIFFRACTION	28	( CHAIN D AND RESID 30:67 )	D	30 - 67
29	X-RAY DIFFRACTION	29	( CHAIN D AND RESID 68:104 )	D	68 - 104
30	X-RAY DIFFRACTION	30	( CHAIN D AND RESID 105:129 )	D	105 - 129
31	X-RAY DIFFRACTION	31	( CHAIN D AND RESID 130:194 )	D	130 - 194
32	X-RAY DIFFRACTION	32	( CHAIN D AND RESID 195:229 )	D	195 - 229
33	X-RAY DIFFRACTION	33	( CHAIN D AND RESID 230:248 )	D	230 - 248
34	X-RAY DIFFRACTION	34	( CHAIN E AND RESID 2:53 )	E	2 - 53
35	X-RAY DIFFRACTION	35	( CHAIN E AND RESID 54:67 )	E	54 - 67
36	X-RAY DIFFRACTION	36	( CHAIN E AND RESID 68:82 )	E	68 - 82
37	X-RAY DIFFRACTION	37	( CHAIN E AND RESID 83:129 )	E	83 - 129
38	X-RAY DIFFRACTION	38	( CHAIN E AND RESID 130:194 )	E	130 - 194
39	X-RAY DIFFRACTION	39	( CHAIN E AND RESID 195:208 )	E	195 - 208
40	X-RAY DIFFRACTION	40	( CHAIN E AND RESID 209:229 )	E	209 - 229
41	X-RAY DIFFRACTION	41	( CHAIN E AND RESID 230:248 )	E	230 - 248
42	X-RAY DIFFRACTION	42	( CHAIN F AND RESID 2:53 )	F	2 - 53
43	X-RAY DIFFRACTION	43	( CHAIN F AND RESID 54:67 )	F	54 - 67
44	X-RAY DIFFRACTION	44	( CHAIN F AND RESID 68:82 )	F	68 - 82
45	X-RAY DIFFRACTION	45	( CHAIN F AND RESID 83:104 )	F	83 - 104
46	X-RAY DIFFRACTION	46	( CHAIN F AND RESID 105:151 )	F	105 - 151
47	X-RAY DIFFRACTION	47	( CHAIN F AND RESID 152:175 )	F	152 - 175
48	X-RAY DIFFRACTION	48	( CHAIN F AND RESID 176:194 )	F	176 - 194
49	X-RAY DIFFRACTION	49	( CHAIN F AND RESID 195:209 )	F	195 - 209
50	X-RAY DIFFRACTION	50	( CHAIN F AND RESID 210:229 )	F	210 - 229
51	X-RAY DIFFRACTION	51	( CHAIN F AND RESID 230:248 )	F	230 - 248
52	X-RAY DIFFRACTION	52	( CHAIN G AND RESID -4:16 )	G	-4 - 16
53	X-RAY DIFFRACTION	53	( CHAIN G AND RESID 17:67 )	G	17 - 67
54	X-RAY DIFFRACTION	54	( CHAIN G AND RESID 68:82 )	G	68 - 82
55	X-RAY DIFFRACTION	55	( CHAIN G AND RESID 83:129 )	G	83 - 129
56	X-RAY DIFFRACTION	56	( CHAIN G AND RESID 130:194 )	G	130 - 194
57	X-RAY DIFFRACTION	57	( CHAIN G AND RESID 195:209 )	G	195 - 209
58	X-RAY DIFFRACTION	58	( CHAIN G AND RESID 210:248 )	G	210 - 248
59	X-RAY DIFFRACTION	59	( CHAIN H AND RESID 2:104 )	H	2 - 104
60	X-RAY DIFFRACTION	60	( CHAIN H AND RESID 105:129 )	H	105 - 129
61	X-RAY DIFFRACTION	61	( CHAIN H AND RESID 130:194 )	H	130 - 194
62	X-RAY DIFFRACTION	62	( CHAIN H AND RESID 195:229 )	H	195 - 229
63	X-RAY DIFFRACTION	63	( CHAIN H AND RESID 230:248 )	H	230 - 248

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